General Information of the Compound
Compound ID
CP0448854
Compound Name
3-[5-chloro-4-[3-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)pyridin-4-yl]oxy-3-methyl-1-benzofuran-2-yl]propanoic acid
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Structure
Formula
C29H26ClN3O5
Molecular Weight
531.996
Canonical SMILES
Cc1c(CCC(O)=O)oc2ccc(Cl)c(Oc3ccncc3C(=O)N3CCN(C4CC4)c4ccccc34)c12
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InChI
InChI=1S/C29H26ClN3O5/c1-17-23(10-11-26(34)35)37-25-9-8-20(30)28(27(17)25)38-24-12-13-31-16-19(24)29(36)33-15-14-32(18-6-7-18)21-4-2-3-5-22(21)33/h2-5,8-9,12-13,16,18H,6-7,10-11,14-15H2,1H3,(H,34,35)
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InChIKey
KBEYTIZTXJACDD-UHFFFAOYSA-N
Physicochemical Property
logP
6.22832
Rotatable Bonds
7
Heavy Atom Count
38
Polar Areas
96.11
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
6
Complexity
38

"RO5" indicates the cutoff set by lipinski's rule of five:

(1) Molecular weight less than 500 Dalton;

(2) xlogp less than 5;

(3) No more than 5 hbonddonor (Hydrogen Bond Donor Count);

(4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count);

(5) No more than 10 rotbonds (Rotatable Bond Count).

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PubChem ID
CID: 90644448
ChEMBL ID
CHEMBL3290736
Map of Molecular Bioactivity Related to the Compound
Map of Molecular Bioactivity Related to the Compound

Compound
Cell Line
Protein

Bioactivity Value:

<= 0.1 μM
> 0.1 μM and <= 10 μM
> 10 μM
Imprecise Activity
Table of Molecular Bioactivities Related to the Compound
Protein ID: PT02509, G-protein coupled bile acid receptor 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
EC50 = 35 nM
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Protein ID: PT04975, G-protein coupled bile acid receptor 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
EC50 = 101 nM
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